3-(2H3)methylbenzene-1,2-diol

• ChemBase ID: 173451
• Molecular Formular: C7H8O2
• Molecular Mass: 124.13722
• Monoisotopic Mass: 124.0524295
• SMILES: c1(cccc(c1O)C)O
• Canonical SMILES: Oc1c(C)cccc1O
• InChI: InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3
• InChIKey: PGSWEKYNAOWQDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(^2H₃)methylbenzene-1,2-diol
• IUPAC Traditional name: 3-(^2H₃)methylbenzene-1,2-diol
• Synonyms: 3-(Methyl-d3)-1,2-benzenediol; 3-(Methyl-d3)pyrocatechol; 1,2-Dihydroxy-3-(methyl-d3)benzene; 2,3-Dihydroxytoluene; 2,3-Toluenediol-d3; 2-Hydroxy-3-(methyl-d3)phenol; NSC 66523-d3; 3-Methylcatechol-d3

Database IDs

• CAS Number: 1189946-33-5
• PubChem SID: 164229361
• PubChem CID: 46782205

CALCULATED PROPERTIES

• Acid pKa: 9.594385
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8795018
• LogD (pH = 7.4): 1.8767867
• Log P: 1.8795365
• Molar Refractivity: 35.061 cm^3
• Polarizability: 13.378352 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M294467

A novel enzyme inhibitor agent.

REFERENCES

• Wan, Y., et al.: Int. J. Biol. Macromol., 38, 232 (2006)